Gaussian 09 GINC-KIMIK2073 CBGUSER 000102873 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 98.08160000000001 0 1 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/rA:25NCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s1;s7;s2;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27247.inp" -scrdir="/scratch/" chk=000102873.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102873 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 2 7 11 3 4 9 5 6 10 12 13 14 15 16 17 18 19 20 8 21 22 23 24 25 1.4673 1.4529 1.0187 1.5527 1.531 1.0984 1.5339 1.5355 1.0977 1.0952 1.0965 1.096 1.0948 1.0959 1.0941 1.0957 1.0946 1.095 1.5147 1.0938 1.0965 1.0953 1.0954 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 7 1 1 1 3 3 4 2 2 2 5 5 6 2 2 2 12 12 13 3 3 3 15 15 16 3 3 3 18 18 19 1 1 1 8 8 21 7 7 7 23 23 24 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 11 11 3 4 9 4 9 9 5 6 10 6 10 10 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 8 21 22 21 22 22 23 24 25 24 25 25 110.5758 110.0792 109.0568 110.8966 107.5882 109.7425 112.8218 107.2473 108.5057 111.9744 112.1105 108.0917 108.5484 108.201 107.7572 112.204 110.0166 112.7471 105.7193 108.6441 107.1508 112.1701 110.2947 111.4615 107.4582 108.2657 106.9678 110.2245 112.4262 110.7731 107.2866 107.5499 108.3949 111.4893 112.344 110.6336 105.3991 108.7458 108.007 111.2205 111.2281 110.3614 108.1635 107.8247 107.9081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 7 7 7 11 11 11 2 2 2 11 11 11 1 1 1 4 4 4 9 9 9 1 1 1 3 3 3 9 9 9 2 2 2 6 6 6 10 10 10 2 2 2 5 5 5 10 10 10 1 1 1 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 2 2 2 2 2 2 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 3 4 9 3 4 9 8 21 22 8 21 22 5 6 10 5 6 10 5 6 10 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 23 24 25 23 24 25 23 24 25 -176.6376 59.5442 -58.3294 -56.0708 -179.889 62.2374 179.8218 -62.1202 58.6707 58.647 176.705 -62.5041 -61.078 61.2108 179.8335 59.6912 -178.02 -59.3973 179.1116 -58.5996 60.0231 -78.4853 164.1189 44.5772 158.8755 41.4798 -78.0619 40.1857 -77.21 163.2483 61.1822 -179.0759 -60.4091 -63.1166 56.6253 175.292 -179.7937 -60.0518 58.6149 171.0041 -69.3505 52.0938 -64.7779 54.8675 176.3118 52.184 171.8295 -66.7263 -60.6562 59.9791 179.7161 177.1884 -62.1763 57.5608 61.5888 -177.7759 -58.0388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 136 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16509 LenC2= 3336 LenP2D= 11847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.78D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00231 0.00299 0.00411 0.00519 0.00575 0.00826 0.02392 0.03607 0.04253 0.04524 0.04766 0.04953 0.05072 0.05382 0.05435 0.05492 0.05518 0.05583 0.05611 0.05644 0.05678 0.05718 0.06234 0.09033 0.12095 0.12827 0.15525 0.15962 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16035 0.16071 0.16116 0.16352 0.17121 0.17341 0.18991 0.19243 0.21956 0.26947 0.28718 0.29094 0.29823 0.30715 0.32292 0.33112 0.33945 0.34031 0.34088 0.34136 0.34152 0.34169 0.34185 0.34230 0.34240 0.34283 0.34307 0.34335 0.34379 0.34491 0.35628 0.36998 0.40564 0.44741 RFO step: Lambda=-1.27261482D-07. 1 2 3 0.00152513 0.00000180 0.00000000 0.00000169 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.80840 2.79775 1.94677 2.95348 2.91995 2.12537 2.92402 2.92973 2.09898 2.08771 2.08967 2.08630 2.08717 2.09057 2.08740 2.08926 2.09291 2.09220 2.90800 2.09046 2.11881 2.09306 2.08716 2.08786 2.02743 1.92984 1.91838 1.92673 1.92910 1.93083 1.95413 1.85209 1.86878 1.97260 1.94961 1.84114 1.93393 1.88992 1.87041 1.94848 1.92556 1.92833 1.87671 1.88420 1.89890 1.92602 1.93028 1.94882 1.89604 1.88019 1.88066 1.92998 1.95205 1.94397 1.86265 1.88271 1.88916 1.92947 1.89963 1.95942 1.90369 1.90990 1.85978 1.94074 1.92490 1.93589 1.88545 1.87951 1.89568 -3.01242 1.09917 -0.96767 -0.81088 -2.98248 1.23387 3.00013 -1.19251 0.86202 0.79284 2.88339 -1.34527 -1.09078 1.10430 3.13064 1.06640 -3.02170 -0.99537 3.09954 -0.98856 1.03778 -1.20645 2.99101 0.89057 2.92089 0.83517 -1.26528 0.89785 -1.18787 2.99487 0.99333 3.09176 -1.09732 -1.21015 0.88829 2.98239 3.02641 -1.15834 0.93577 2.93598 -1.27390 0.84270 -1.13100 0.94230 3.05890 0.92755 3.00086 -1.16573 -1.08284 1.00840 3.10930 3.11224 -1.07971 1.02119 1.08395 -3.10799 -1.00709 0.00000 -0.00007 -0.00001 -0.00012 -0.00002 0.00002 -0.00004 -0.00002 0.00004 -0.00002 -0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00007 -0.00001 0.00005 -0.00002 -0.00005 0.00003 0.00006 -0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00018 -0.00004 0.00002 -0.00008 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00006 0.00007 -0.00001 0.00000 0.00007 0.00001 0.00003 -0.00001 0.00005 0.00007 0.00002 0.00006 0.00001 0.00005 0.00008 -0.00009 -0.00003 -0.00003 -0.00003 -0.00007 -0.00007 0.00011 0.00009 -0.00003 0.00008 0.00007 0.00011 -0.00015 -0.00007 -0.00004 0.00006 0.00002 0.00001 -0.00007 0.00007 -0.00011 0.00008 -0.00010 0.00005 -0.00002 0.00004 -0.00005 -0.00002 -0.00004 0.00001 0.00007 -0.00006 0.00005 0.00005 -0.00001 0.00012 -0.00008 -0.00011 0.00003 0.00018 0.00001 -0.00016 0.00000 0.00003 -0.00007 -0.00079 -0.00087 -0.00074 -0.00092 -0.00099 -0.00087 0.00068 0.00061 0.00070 0.00081 0.00073 0.00083 0.00087 0.00078 0.00084 0.00084 0.00075 0.00081 0.00092 0.00083 0.00089 -0.00121 -0.00118 -0.00108 -0.00121 -0.00118 -0.00107 -0.00136 -0.00133 -0.00122 0.00143 0.00139 0.00129 0.00140 0.00136 0.00126 0.00157 0.00153 0.00143 0.00016 0.00020 0.00024 0.00019 0.00024 0.00027 0.00001 0.00005 0.00009 -0.00044 -0.00031 -0.00050 -0.00040 -0.00027 -0.00046 -0.00033 -0.00020 -0.00039 -0.00006 -0.00015 -0.00005 -0.00037 -0.00004 0.00006 -0.00008 0.00000 0.00008 -0.00010 -0.00011 0.00009 -0.00001 -0.00007 -0.00003 -0.00003 0.00000 -0.00005 -0.00008 0.00000 0.00004 -0.00008 -0.00002 -0.00005 -0.00009 -0.00019 0.00025 -0.00009 -0.00021 0.00014 0.00013 -0.00008 0.00013 0.00020 -0.00003 -0.00014 -0.00002 -0.00005 0.00004 -0.00015 -0.00003 0.00003 0.00014 0.00002 0.00001 0.00013 -0.00014 -0.00010 0.00007 -0.00017 0.00021 -0.00002 -0.00006 0.00000 0.00002 0.00006 0.00000 -0.00001 0.00007 -0.00008 0.00016 -0.00006 -0.00008 -0.00022 -0.00014 0.00009 0.00012 0.00010 0.00005 -0.00029 -0.00024 -0.00035 -0.00019 -0.00014 -0.00025 -0.00171 -0.00148 -0.00158 -0.00159 -0.00136 -0.00146 0.00013 0.00023 0.00017 -0.00012 -0.00002 -0.00008 0.00005 0.00015 0.00010 -0.00027 -0.00033 -0.00033 -0.00010 -0.00015 -0.00016 -0.00014 -0.00020 -0.00020 0.00145 0.00153 0.00163 0.00135 0.00144 0.00154 0.00135 0.00144 0.00154 0.00068 0.00065 0.00062 0.00091 0.00088 0.00084 0.00085 0.00082 0.00079 -0.00070 -0.00078 -0.00075 -0.00088 -0.00097 -0.00093 -0.00084 -0.00092 -0.00089 0.00012 -0.00019 -0.00002 -0.00046 -0.00007 0.00007 -0.00007 0.00001 0.00008 -0.00004 -0.00003 0.00008 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00010 -0.00007 0.00003 0.00003 -0.00017 -0.00022 0.00022 -0.00012 -0.00028 0.00007 0.00024 0.00001 0.00010 0.00028 0.00003 -0.00003 -0.00017 -0.00012 0.00000 -0.00009 -0.00001 0.00004 0.00007 0.00009 -0.00010 0.00022 -0.00024 -0.00005 0.00005 -0.00012 0.00015 -0.00004 -0.00010 0.00001 0.00008 0.00001 0.00005 0.00004 0.00006 0.00004 0.00008 -0.00016 -0.00006 -0.00003 -0.00013 -0.00006 0.00012 0.00014 -0.00002 -0.00108 -0.00111 -0.00109 -0.00111 -0.00113 -0.00112 -0.00103 -0.00087 -0.00088 -0.00078 -0.00063 -0.00063 0.00100 0.00101 0.00101 0.00072 0.00073 0.00073 0.00097 0.00099 0.00098 -0.00149 -0.00151 -0.00141 -0.00130 -0.00133 -0.00122 -0.00150 -0.00153 -0.00143 0.00288 0.00292 0.00292 0.00275 0.00280 0.00280 0.00292 0.00297 0.00297 0.00084 0.00085 0.00085 0.00110 0.00111 0.00111 0.00086 0.00087 0.00087 -0.00114 -0.00110 -0.00125 -0.00129 -0.00124 -0.00140 -0.00117 -0.00113 -0.00128 2.80853 2.79755 1.94674 2.95302 2.91988 2.12543 2.92395 2.92974 2.09905 2.08767 2.08964 2.08639 2.08716 2.09058 2.08737 2.08926 2.09290 2.09220 2.90799 2.09049 2.11891 2.09299 2.08719 2.08789 2.02726 1.92962 1.91861 1.92661 1.92882 1.93091 1.95437 1.85210 1.86888 1.97288 1.94964 1.84111 1.93375 1.88980 1.87041 1.94839 1.92555 1.92837 1.87678 1.88428 1.89880 1.92623 1.93004 1.94877 1.89609 1.88007 1.88082 1.92994 1.95194 1.94399 1.86273 1.88272 1.88921 1.92951 1.89969 1.95946 1.90376 1.90974 1.85972 1.94070 1.92477 1.93582 1.88557 1.87965 1.89565 -3.01350 1.09806 -0.96876 -0.81198 -2.98361 1.23275 2.99910 -1.19338 0.86114 0.79206 2.88276 -1.34591 -1.08978 1.10532 3.13165 1.06712 -3.02097 -0.99464 3.10052 -0.98757 1.03876 -1.20794 2.98950 0.88916 2.91959 0.83384 -1.26650 0.89635 -1.18940 2.99344 0.99620 3.09468 -1.09440 -1.20740 0.89109 2.98519 3.02933 -1.15537 0.93873 2.93682 -1.27305 0.84355 -1.12990 0.94342 3.06002 0.92841 3.00173 -1.16486 -1.08398 1.00730 3.10805 3.11095 -1.08095 1.01980 1.08278 -3.10912 -1.00837 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000022 0.006813 0.001525 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.798714e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 2 7 11 3 4 9 5 6 10 12 13 14 15 16 17 18 19 20 8 21 22 23 24 25 1.4861 1.4805 1.0302 1.5629 1.5452 1.1247 1.5473 1.5503 1.1107 1.1048 1.1058 1.104 1.1045 1.1063 1.1046 1.1056 1.1075 1.1071 1.5388 1.1062 1.1212 1.1076 1.1045 1.1048 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 7 1 1 1 3 3 4 2 2 2 5 5 6 2 2 2 12 12 13 3 3 3 15 15 16 3 3 3 18 18 19 1 1 1 8 8 21 7 7 7 23 23 24 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 11 11 3 4 9 4 9 9 5 6 10 6 10 10 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 8 21 22 21 22 22 23 24 25 24 25 25 116.1634 110.5717 109.9153 110.3937 110.5295 110.6287 111.9634 106.117 107.0732 113.0215 111.7042 105.4894 110.8058 108.2843 107.1664 111.6395 110.3262 110.4849 107.5273 107.9565 108.7989 110.3528 110.5969 111.6593 108.6348 107.7271 107.7541 110.5796 111.844 111.3815 106.7221 107.8714 108.2412 110.5504 108.841 112.2666 109.0732 109.4292 106.5573 111.1959 110.2886 110.9182 108.0286 107.6878 108.6142 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 7 7 7 11 11 11 2 2 2 11 11 11 1 1 1 4 4 4 9 9 9 1 1 1 3 3 3 9 9 9 2 2 2 6 6 6 10 10 10 2 2 2 5 5 5 10 10 10 1 1 1 21 21 21 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 2 2 2 2 2 2 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 3 4 9 3 4 9 8 21 22 8 21 22 5 6 10 5 6 10 5 6 10 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 23 24 25 23 24 25 23 24 -172.5987 62.9779 -55.4433 -46.4599 -170.8832 70.6956 171.8948 -68.3257 49.39 45.4265 165.2059 -77.0784 -62.4969 63.272 179.3725 61.1002 -173.1309 -57.0304 177.5908 -56.6402 59.4602 -69.1245 171.3725 51.0258 167.3548 47.8518 -72.495 51.4432 -68.0598 171.5935 56.9134 177.145 -62.8717 -69.3364 50.8952 170.8785 173.4005 -66.3679 53.6155 168.2191 -72.9891 48.283 -64.8017 53.99 175.2622 53.1447 171.9364 -66.7914 -62.0423 57.7769 178.1497 178.318 -61.8627 58.51 62.106 -178.0747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/rA:25NCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s1;s7;s2;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.467283 0.000000 2.487756 1.552679 0.000000 2.419642 1.531045 2.568852 0.000000 3.006474 2.558507 1.533877 3.064277 0.000000 3.011321 2.561872 1.535469 3.930695 2.491758 0.000000 1.452890 2.400465 3.781947 2.814954 4.362001 4.320896 0.000000 2.453108 3.756810 4.939764 4.201432 5.277340 5.241849 1.514745 0.000000 2.109062 1.098374 2.151405 2.148962 3.481582 2.757245 2.638134 4.049824 0.000000 3.416076 2.161984 1.097659 2.787119 2.146958 2.142563 4.555988 5.845809 2.453607 0.000000 1.018661 2.053505 2.662892 3.321883 3.282768 2.617173 2.028551 2.641741 2.418711 3.659376 0.000000 2.849950 2.193366 3.503065 1.095185 4.138093 4.724586 2.676542 4.078334 2.399935 3.670473 3.759072 0.000000 3.363199 2.166953 2.682048 1.096499 3.175550 4.142282 3.878346 5.290227 2.599268 2.462806 4.164371 1.747121 0.000000 2.591408 2.200707 3.001667 1.096039 2.943157 4.389432 3.003530 4.132840 3.070639 3.381544 3.562562 1.779950 1.764201 0.000000 2.717167 2.843359 2.195182 3.454298 1.094822 2.782759 4.065785 4.696987 3.831690 3.077853 2.891572 4.443928 3.855427 3.134070 0.000000 4.004519 3.509196 2.172536 4.057644 1.095915 2.702047 5.403574 6.272027 4.305287 2.483360 4.117452 5.141365 3.984019 3.968357 1.766236 0.000000 3.396039 2.826364 2.185864 2.738972 1.094140 3.461180 4.554343 5.535246 3.808186 2.490625 3.935315 3.818152 2.693093 2.394451 1.773886 1.760125 0.000000 4.044439 3.505864 2.172864 4.728739 2.769109 1.095669 5.393749 6.289377 3.712446 2.426917 3.662007 5.599228 4.751601 5.137821 3.191295 2.524984 3.749539 0.000000 2.804566 2.916392 2.199617 4.330014 2.720936 1.094639 4.120704 4.748873 3.249220 3.073249 2.158160 5.094799 4.757607 4.611063 2.561737 2.990055 3.762527 1.763947 0.000000 3.286405 2.756672 2.179330 4.191882 3.457065 1.095046 4.357088 5.335978 2.501073 2.529153 2.809997 4.790962 4.401997 4.856661 3.772260 3.733372 4.323811 1.767254 1.775918 0.000000 2.124965 2.701110 4.155631 2.472076 4.589151 4.999058 1.093767 2.090613 3.040362 4.797135 2.956531 2.093146 3.534470 2.503560 4.383298 5.678660 4.517326 6.028630 4.920297 5.104420 0.000000 2.106202 2.649534 4.074269 3.199708 4.967709 4.449668 1.096533 2.136448 2.410154 4.711383 2.405185 2.852814 4.142370 3.692824 4.815436 5.959449 5.227348 5.540281 4.371482 4.210919 1.772069 0.000000 2.736348 4.094208 5.090748 4.862703 5.505129 5.063717 2.166829 1.095289 4.279500 6.051626 2.493732 4.842181 5.913091 4.891845 4.863318 6.402640 5.956682 6.084447 4.428344 5.085697 3.025292 2.497127 0.000000 2.731326 4.092828 5.116282 4.381112 5.127736 5.518930 2.167007 1.095399 4.630583 6.074190 3.016329 4.406181 5.462030 4.035827 4.405852 6.102645 5.304116 6.495856 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0.02281 0.50629 -0.06007 -0.12225 0.22604 -0.35847 0.43063 -0.19984 -0.02298 -0.14734 0.34800 0.04314 0.24788 -0.48471 -0.73881 -0.58991 -0.00020 -1.12197 -0.56245 0.72634 -0.01343 0.16050 -0.60046 -0.12986 0.12511 0.15726 0.28462 0.81644 1.74413 -0.75918 -0.83258 -0.74136 -0.28587 0.31102 -0.10718 -0.17548 0.72499 -0.13115 -0.09750 0.02405 -0.15991 -0.07013 -0.06114 -0.07121 0.03696 0.01273 -0.10996 -0.00539 -0.00078 0.00315 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15938 0.83089 0.83824 0.78614 0.91123 0.94310 1.19642 0.07630 0.11320 0.43778 1.17437 0.81411 0.73413 0.54014 0.84740 0.85119 0.89468 -0.00318 0.04094 0.11027 1.17433 0.81411 0.72648 0.55352 0.87416 0.86811 0.87502 0.10811 0.04756 0.03995 1.17421 0.81428 0.72674 0.68796 0.92320 0.87662 0.92693 0.24660 0.15087 0.26254 1.17422 0.81431 0.72525 0.68654 0.92193 0.92751 0.87281 0.21242 0.25327 0.13981 1.17423 0.81429 0.72580 0.69036 0.92122 0.88129 0.91813 0.24667 0.14542 0.22436 1.17425 0.81429 0.73317 0.59011 0.81607 0.93450 0.91571 0.01352 0.17279 0.17072 1.17421 0.81430 0.72622 0.67077 0.90106 0.90666 0.92040 0.18324 0.19400 0.21537 0.52553 0.27914 0.52194 0.27941 0.51557 0.24472 0.51729 0.25958 0.51506 0.26843 0.51172 0.24378 0.51214 0.25099 0.51599 0.28380 0.51806 0.25405 0.51465 0.26114 0.51620 0.27363 0.51637 0.26886 0.52315 0.25078 0.52319 0.29786 0.51617 0.28347 0.51263 0.25470 0.51481 0.27598 0.1058 0.1892 -1.1584 1.1785 -51.7579 -52.0817 -54.8260 -0.1873 -0.2803 -0.3869 1.1306 0.8068 -1.9375 -0.1873 -0.2803 -0.3869 -1.2129 0.7196 -2.7093 1.0093 -2.4376 -2.0535 0.0361 -0.7326 0.2994 -1.3023 -1179.0098 -430.1912 -233.5496 -12.9939 1.9302 7.7055 2.5596 8.1473 -0.4206 -272.0968 -245.0107 -110.6023 2.0760 -1.1084 0.0809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/rA:25NCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s1;s7;s2;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.486143 0.000000 2.504019 1.562914 0.000000 2.491341 1.545169 2.576182 0.000000 3.057844 2.593921 1.547326 3.106339 0.000000 3.042172 2.576518 1.550347 3.948908 2.549897 0.000000 1.480504 2.518101 3.869656 3.049466 4.478423 4.358649 0.000000 2.481819 3.849926 4.961237 4.487693 5.353210 5.164423 1.538846 0.000000 2.156689 1.124696 2.164157 2.161696 3.524469 2.743290 2.777431 4.149527 0.000000 3.423478 2.145611 1.110731 2.733321 2.169410 2.157267 4.649183 5.885850 2.419582 0.000000 1.030185 2.084665 2.618201 3.390036 3.217100 2.594542 2.071769 2.584548 2.530642 3.635379 0.000000 2.844713 2.206145 3.535152 1.104771 4.168371 4.756690 2.834914 4.311692 2.458699 3.683206 3.807576 0.000000 3.445391 2.190298 2.734670 1.105804 3.309428 4.166379 4.093972 5.560095 2.550167 2.432307 4.231042 1.783018 0.000000 2.685466 2.190985 2.932487 1.104024 2.885323 4.369098 3.298021 4.528929 3.088832 3.250667 3.610020 1.786459 1.796800 0.000000 2.708467 2.824952 2.191545 3.443050 1.104481 2.876551 4.084169 4.688119 3.842160 3.090710 2.770127 4.381517 3.942235 3.045471 0.000000 4.038019 3.550764 2.196010 4.122931 1.106284 2.732328 5.496509 6.287658 4.346901 2.555426 4.011200 5.206387 4.153672 3.930805 1.795719 0.000000 3.498901 2.891694 2.208174 2.811281 1.104602 3.517216 4.757835 5.745442 3.874052 2.487520 3.927402 3.880311 2.869188 2.355540 1.784089 1.785853 0.000000 4.091559 3.529541 2.197930 4.749322 2.842832 1.105587 5.448785 6.222096 3.695568 2.453213 3.639578 5.642862 4.781652 5.110039 3.328483 2.578353 3.804753 0.000000 2.857510 2.957319 2.215386 4.392863 2.776852 1.107521 4.147418 4.638853 3.277311 3.096564 2.124492 5.144962 4.832094 4.647324 2.666838 2.983544 3.837347 1.775825 0.000000 3.290558 2.754986 2.209278 4.184069 3.520678 1.107146 4.353812 5.209086 2.456878 2.556064 2.825261 4.807143 4.373424 4.827301 3.852494 3.786642 4.383701 1.788678 1.794439 0.000000 2.115050 2.838845 4.275536 2.767293 4.713143 5.070767 1.106225 2.168946 3.222185 4.940270 2.964013 2.316997 3.834378 2.849910 4.367466 5.798859 4.736333 6.124009 4.964460 5.147316 0.000000 2.169567 2.758802 4.178999 3.354598 5.098164 4.524040 1.121225 2.184736 2.544741 4.800907 2.579933 2.951507 4.254087 3.903855 4.872499 6.076540 5.412884 5.624100 4.458137 4.241239 1.785442 0.000000 2.773562 4.128121 5.037162 5.073717 5.531969 4.899319 2.197118 1.107601 4.298101 6.000240 2.448275 5.014078 6.085582 5.217993 4.857943 6.349014 6.111213 5.919897 4.248180 4.858662 3.100243 2.551350 0.000000 2.724795 4.168236 5.106720 4.686732 5.170702 5.403498 2.183253 1.104475 4.716626 6.098175 2.852107 4.647989 5.779274 4.466194 4.347702 6.076936 5.508564 6.392172 4.778200 5.661307 2.521552 3.105935 1.789932 0.000000 3.444425 4.691016 5.934328 5.146223 6.376532 6.174259 2.191526 1.104846 4.865671 6.793989 3.632581 4.753175 6.214258 5.216402 5.738975 7.344020 6.688194 7.250580 5.693679 6.119200 2.509391 2.517122 1.786359 1.794313 0.000000 2.7352568 1.1239058 0.9645322 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 114 114 114 114 114 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16509 LenC2= 3334 LenP2D= 11792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.91D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 114 114 114 114 114 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -330.925833919513 -331.008088440577 -0.082254521063 -331.201224067488 -0.193135626911 -331.203669688847 -0.002445621359 -331.205967743744 -0.002298054897 -331.205991585511 -0.000023841767 -331.205994488405 -0.000002902894 -331.206027434990 -0.000032946585 -331.206027524637 -0.000000089647 -331.206027523132 0.000000001505 -331.206027532176 -0.000000009044 -331.206027532232 -0.000000000056 -331.206027532247 -0.000000000015 -331.206027532245 0.000000000002 -331.206027532 14 3.298523560379e+02 -1.602148365715e+03 5.242391552816e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22540772. IVT= 58956 IEndB= 58956 NGot= 402653184 MDV= 381106939 LenX= 381106939 LenY= 381093502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.16127535e-02 7.44410602e-02 -4.55750486e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003240103 -0.003441187 0.007035308 -0.010022883 -0.003309079 0.012754713 0.005883562 0.004821631 0.009226452 -0.009538386 -0.010664372 -0.006832125 -0.004627035 -0.003964941 0.002680598 -0.001064882 -0.001811851 -0.006298981 0.017234322 0.004140965 0.007224305 0.006097422 0.006308770 0.002543987 -0.000732358 -0.000686725 -0.015861431 -0.002646390 -0.005503320 -0.005132937 -0.001225705 0.011535706 0.001160855 0.004766159 -0.001703301 -0.001898117 -0.006415791 -0.003682244 -0.001653393 0.001727395 0.003096211 0.004790625 0.005962978 0.002222317 0.001088007 -0.007185029 0.002170827 0.001026903 0.001448121 -0.006353052 0.003148666 -0.005862104 0.002292189 0.001075026 0.003939860 0.004203867 0.004789905 0.001759994 0.002871233 -0.008059468 -0.005899014 -0.006627562 -0.000128658 0.004029133 -0.002855610 -0.015698659 0.000486094 0.008271137 -0.000364157 -0.001788216 -0.000454965 0.005527327 0.006912856 -0.000876643 -0.002144756 0.017234322 0.005981077 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -331.214642124219 -331.214655228853 -0.000013104634 -331.214655219592 0.000000009262 -331.214655253181 -0.000000033589 -331.214655253925 -0.000000000744 -331.214655254089 -0.000000000164 -331.214655254090 0.000000000000 -331.214655254 7 3.293332557688e+02 -1.589004010860e+03 5.179980780776e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22539452. IVT= 58956 IEndB= 58956 NGot= 402653184 MDV= 381106939 LenX= 381106939 LenY= 381093502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.966057 -9.916763 -9.910193 -9.895626 -9.880441 -9.880148 -9.872380 -9.867818 -0.812367 -0.715395 -0.662928 -0.637381 -0.603788 -0.557312 -0.530026 -0.482219 -0.421978 -0.415738 -0.394085 -0.381291 -0.372773 -0.358294 -0.334318 -0.329671 -0.323707 -0.317250 -0.308464 -0.301399 -0.298328 -0.274935 -0.272208 -0.261423 -0.157432 0.071513 0.091566 0.099133 0.116479 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32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15938 0.83097 0.83182 0.79041 0.89632 0.95047 1.19140 0.08303 0.14659 0.44965 1.17443 0.81414 0.73232 0.55596 0.82967 0.85159 0.88276 0.00506 0.03906 0.10587 1.17437 0.81412 0.72507 0.56229 0.86834 0.86061 0.86917 0.10160 0.03932 0.04050 1.17425 0.81430 0.72594 0.69209 0.91661 0.86785 0.92451 0.23376 0.14096 0.25492 1.17425 0.81434 0.72385 0.69615 0.91862 0.91986 0.86661 0.21927 0.24370 0.14257 1.17427 0.81432 0.72430 0.70191 0.91485 0.87408 0.91037 0.24790 0.14622 0.22352 1.17434 0.81434 0.73261 0.60664 0.79612 0.91936 0.90884 0.02761 0.16322 0.17846 1.17425 0.81435 0.72450 0.68939 0.89893 0.89088 0.91649 0.19789 0.17992 0.21589 0.51502 0.30861 0.51693 0.29491 0.50833 0.24417 0.51301 0.26971 0.51035 0.28269 0.50923 0.25649 0.50820 0.25861 0.51126 0.28925 0.51316 0.26550 0.51083 0.26759 0.51171 0.28611 0.51100 0.27447 0.51791 0.26676 0.51293 0.31367 0.51068 0.28826 0.50883 0.26028 0.51012 0.27702 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N C C C C C C C H H H H H H H H H H H H H H H H H -0.330039 0.009151 -0.055388 -0.745190 -0.719213 -0.731747 -0.321526 -0.702478 0.176372 0.188166 0.247503 0.217277 0.206959 0.234275 0.233189 0.199493 0.221337 0.221582 0.202182 0.214538 0.215333 0.173407 0.201063 0.230894 0.212860 0.00000 2.92179234e-02 1.48501255e-01 -3.81302488e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0743 0.3775 -0.9692 1.0427 -51.4247 -52.3136 -55.0013 0.1898 -0.1341 0.1064 1.4885 0.5996 -2.0881 0.1898 -0.1341 0.1064 0.5779 2.2468 -2.9749 0.2301 -0.6333 -1.8996 -0.5569 0.0799 0.3914 -0.6207 -1183.5555 -470.8092 -240.7827 -28.2171 8.4795 -11.8672 -2.3877 14.2082 -4.9371 -279.3554 -248.1782 -117.4855 1.0417 1.5276 -5.0368 0 -331.2146553 7.192E-9 3.305E-5 1.1066464,0.4457826,-1.5524289,0.1411468,-0.0997068,0.0790739 C01 [X(C7H17N1)] 0.0292179 0.1485013 -0.3813025 @ 0.000075831 0.000015516 0.000070398 -0.000123962 0.000001291 -0.000044786 0.000127293 -0.000011533 0.000044187 0.000039543 -0.000014608 -0.000067094 -0.000026054 0.000008602 0.000006816 -0.000004084 0.000009734 0.000019140 -0.000048348 0.000006876 0.000037508 0.000007443 0.000050474 -0.000023306 -0.000026595 0.000033511 -0.000017868 -0.000020517 -0.000020145 -0.000016570 -0.000028253 -0.000013543 -0.000000764 -0.000007274 0.000035957 -0.000023343 0.000012274 0.000026147 0.000003611 0.000011143 -0.000011134 0.000006342 0.000009728 -0.000028366 0.000020224 0.000019208 -0.000023050 -0.000011286 0.000042683 -0.000009670 -0.000009466 -0.000004815 -0.000010757 0.000039948 0.000003482 -0.000010846 0.000034387 -0.000016960 0.000002997 0.000033067 -0.000006828 -0.000006104 -0.000036895 -0.000002966 0.000019330 -0.000032136 -0.000014888 -0.000028290 -0.000007529 -0.000012151 -0.000018107 -0.000011304 -0.000004934 -0.000004282 -0.000013281 98.08160000000001 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/rA:25NCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s1;s7;s2;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000102873 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 98.08160000000001 0 1 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/rA:25NCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s1;s7;s2;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-570.inp" -scrdir="/scratch/" chk=000102873-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102873 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000061 0.037556 0.011935 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.742745e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 410.4580333334 114 260 114 33 33 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/rA:25NCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s1;s7;s2;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.486144 0.000000 2.504019 1.562914 0.000000 2.491341 1.545169 2.576182 0.000000 3.057844 2.593921 1.547326 3.106339 0.000000 3.042172 2.576518 1.550347 3.948908 2.549897 0.000000 1.480504 2.518101 3.869656 3.049466 4.478423 4.358649 0.000000 2.481818 3.849926 4.961236 4.487693 5.353210 5.164422 1.538846 0.000000 2.156689 1.124695 2.164156 2.161696 3.524468 2.743290 2.777432 4.149527 0.000000 3.423479 2.145611 1.110732 2.733322 2.169410 2.157267 4.649183 5.885850 2.419582 0.000000 1.030185 2.084666 2.618200 3.390036 3.217099 2.594542 2.071770 2.584548 2.530643 3.635378 0.000000 2.844713 2.206144 3.535152 1.104771 4.168370 4.756689 2.834914 4.311692 2.458699 3.683206 3.807576 0.000000 3.445392 2.190298 2.734670 1.105804 3.309428 4.166380 4.093972 5.560094 2.550167 2.432308 4.231042 1.783018 0.000000 2.685466 2.190985 2.932486 1.104023 2.885323 4.369098 3.298020 4.528928 3.088831 3.250667 3.610019 1.786459 1.796800 0.000000 2.708467 2.824952 2.191545 3.443050 1.104482 2.876551 4.084168 4.688118 3.842160 3.090710 2.770126 4.381516 3.942235 3.045470 0.000000 4.038019 3.550765 2.196010 4.122931 1.106284 2.732329 5.496509 6.287658 4.346900 2.555426 4.011200 5.206386 4.153672 3.930804 1.795719 0.000000 3.498901 2.891695 2.208174 2.811282 1.104602 3.517217 4.757835 5.745442 3.874052 2.487520 3.927402 3.880311 2.869188 2.355540 1.784089 1.785852 0.000000 4.091560 3.529541 2.197931 4.749323 2.842832 1.105588 5.448785 6.222096 3.695568 2.453213 3.639578 5.642862 4.781653 5.110039 3.328483 2.578353 3.804754 0.000000 2.857510 2.957319 2.215386 4.392863 2.776851 1.107521 4.147418 4.638852 3.277311 3.096564 2.124492 5.144961 4.832094 4.647324 2.666838 2.983544 3.837347 1.775825 0.000000 3.290559 2.754987 2.209277 4.184069 3.520677 1.107145 4.353812 5.209086 2.456878 2.556064 2.825261 4.807143 4.373425 4.827301 3.852494 3.786642 4.383701 1.788678 1.794439 0.000000 2.115050 2.838845 4.275536 2.767293 4.713143 5.070767 1.106224 2.168945 3.222186 4.940271 2.964013 2.316997 3.834379 2.849910 4.367466 5.798859 4.736334 6.124009 4.964460 5.147316 0.000000 2.169568 2.758802 4.178999 3.354598 5.098164 4.524040 1.121226 2.184735 2.544742 4.800907 2.579933 2.951507 4.254087 3.903855 4.872499 6.076540 5.412884 5.624100 4.458137 4.241239 1.785442 0.000000 2.773561 4.128121 5.037161 5.073717 5.531969 4.899319 2.197118 1.107602 4.298101 6.000240 2.448276 5.014079 6.085582 5.217993 4.857943 6.349014 6.111212 5.919897 4.248179 4.858663 3.100243 2.551350 0.000000 2.724795 4.168236 5.106720 4.686732 5.170702 5.403498 2.183253 1.104475 4.716626 6.098176 2.852107 4.647988 5.779274 4.466194 4.347702 6.076937 5.508564 6.392172 4.778200 5.661307 2.521551 3.105935 1.789932 0.000000 3.444424 4.691015 5.934327 5.146222 6.376531 6.174259 2.191525 1.104846 4.865671 6.793988 3.632582 4.753174 6.214257 5.216401 5.738974 7.344020 6.688194 7.250580 5.693678 6.119200 2.509390 2.517122 1.786359 1.794313 0.000000 C7H17N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/rA:25NCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s1;s7;s2;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.7352569 1.1239060 0.9645324 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16509 LenC2= 3334 LenP2D= 11792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.91D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 114 114 114 114 114 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -330.952509058165 -331.029362690276 -0.076853632110 -331.209875485812 -0.180512795537 -331.211958586220 -0.002083100408 -331.214482260617 -0.002523674397 -331.214506521011 -0.000024260394 -331.214509391192 -0.000002870181 -331.214620677721 -0.000111286529 -331.214620808703 -0.000000130981 -331.214620809149 -0.000000000446 -331.214620823110 -0.000000013962 -331.214620823395 -0.000000000285 -331.214620823444 -0.000000000049 -331.214620823446 -0.000000000002 -331.214620823 14 3.293333959214e+02 -1.589004125976e+03 5.179980758978e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22539648. IVT= 59152 IEndB= 59152 NGot= 402653184 MDV= 381106743 LenX= 381106743 LenY= 381093306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22543999. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 3.43D-15 1.28D-09 XBig12= 7.14D+01 1.68D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.43D-15 1.28D-09 XBig12= 3.44D+00 2.87D-01. 75 vectors produced by pass 2 Test12= 3.43D-15 1.28D-09 XBig12= 5.70D-03 6.80D-03. 75 vectors produced by pass 3 Test12= 3.43D-15 1.28D-09 XBig12= 5.64D-07 7.07D-05. 21 vectors produced by pass 4 Test12= 3.43D-15 1.28D-09 XBig12= 9.43D-12 2.74D-07. 3 vectors produced by pass 5 Test12= 3.43D-15 1.28D-09 XBig12= 5.11D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 324 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.019 -0.314 83.278 0.140 -0.355 75.315 132.026 -0.374 126.540 -0.789 -2.348 122.363 (Enter /mnt/data/applications/G09/g09/l716.exe) PT596S 2017-07-30T11:30:47.000+02:00 -13.96606 -9.91676 -9.91019 -9.89562 -9.88044 -9.88016 -9.87238 -9.86782 -0.81237 -0.71539 -0.66293 -0.63738 -0.60379 -0.55731 -0.53003 -0.48222 -0.42198 -0.41574 -0.39408 -0.38128 -0.37277 -0.35830 -0.33432 -0.32967 -0.32371 -0.31725 -0.30847 -0.30140 -0.29833 -0.27493 -0.27221 -0.26143 -0.15743 0.07151 0.09157 0.09913 0.11648 0.11835 0.12478 0.12803 0.14097 0.14340 0.15223 0.15899 0.17217 0.17447 0.18022 0.18365 0.18645 0.19342 0.19541 0.20523 0.20897 0.21889 0.23511 0.24478 0.25400 0.26633 0.28444 0.29240 0.30276 0.31327 0.32680 0.33499 0.34569 0.35293 0.36058 0.37529 0.40125 0.41787 0.44265 0.45681 0.47431 0.48122 0.50189 0.54764 0.56260 0.58755 0.65310 0.74238 0.80178 0.85158 0.89046 0.90368 0.93768 0.96587 0.97594 1.02432 1.03618 1.05673 1.06647 1.07276 1.08237 1.08684 1.09819 1.12509 1.13825 1.14686 1.17005 1.19644 1.25342 1.26448 1.29211 1.33423 1.38600 1.54105 22.48163 22.55400 22.61209 22.64023 22.64662 22.66443 22.68280 31.53563 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N C C C C C C C H H H H H H H H H H H H H H H H H -0.330167 0.009284 -0.055346 -0.745170 -0.719144 -0.731854 -0.321417 -0.702451 0.176371 0.188139 0.247515 0.217261 0.206919 0.234226 0.233166 0.199506 0.221303 0.221608 0.202206 0.214573 0.215299 0.173390 0.201050 0.230884 0.212848 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N C C C C C C C -0.082652 0.185655 0.132793 -0.086764 -0.065169 -0.093467 0.067272 -0.057668 0.00000 -4.23317567e-02 -1.34958588e-01 -3.85007839e-01 9.50188384e+01 -3.14163524e-01 8.32776019e+01 1.39628985e-01 -3.55149909e-01 7.53149385e+01 -40.6857 -13.0851 0.0005 0.0007 0.0007 11.2635 60.6241 70.5567 95.9690 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 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